|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for AsF3 (Arsenic trifluoride)
1A1 C3V
1910171554
InChI=1S/AsF3/c2-1(3)4 INChIKey=JCMGUODNZMETBM-UHFFFAOYSA-N
MP2/cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| As1 |
0.0000 |
0.0000 |
0.3859 |
|
0.0000 |
0.0000 |
0.3859 |
| F2 |
0.0000 |
1.5038 |
-0.4717 |
|
1.2031 |
0.9023 |
-0.4717 |
| F3 |
1.3024 |
-0.7519 |
-0.4717 |
|
-1.3829 |
0.5907 |
-0.4717 |
| F4 |
-1.3024 |
-0.7519 |
-0.4717 |
|
0.1799 |
-1.4930 |
-0.4717 |
Atom - Atom Distances (Å)
| |
As1 |
F2 |
F3 |
F4 |
| As1 |
| 1.7312 |
1.7312 |
1.7312 |
| F2 |
1.7312 |
| 2.6047 |
2.6047 |
| F3 |
1.7312 |
2.6047 |
| 2.6047 |
| F4 |
1.7312 |
2.6047 |
2.6047 |
|
Maximum atom distance is 2.6047Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
As1 |
F3 |
97.577 |
|
F2 |
As1 |
F4 |
97.577 |
|
F3 |
As1 |
F4 |
97.577 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.